3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide

C13H22F3N3O2 — CID 120501736

IUPAC3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2/c1-8(9(2)17)11(20)18-7-10-3-5-19(6-4-10)12(21)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20)
InChIKeyGKOKBJFLXJLBAD-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.89
Rot. Bonds4

About 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide

3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide (PubChem CID 120501736) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide
PubChem CID120501736
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2/c1-8(9(2)17)11(20)18-7-10-3-5-19(6-4-10)12(21)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20)
InChIKeyGKOKBJFLXJLBAD-UHFFFAOYSA-N
XLogP0.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 119336692
2-amino-3-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pentanamide
CID 119806640
2-amino-3-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pentanamide;hydrochloride
CID 119806639
2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 71983925
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 108932797
3-amino-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119806615
(2E,4E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]hexa-2,4-dienamide
CID 75408168
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119336677
1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 54595642
2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71866670
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide (CID 120501736) is 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide is CC(N)C(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide?
The InChIKey is GKOKBJFLXJLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-8(9(2)17)11(20)18-7-10-3-5-19(6-4-10)12(21)13(14,15)16/h8-10H,3-7,17H2,1-2H3,(H,18,20).
What are the key properties of 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide?
3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide has a molecular weight of 309.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 120501736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).